Tert-butylAlcohol-OD - ≥99 atom% D , CAS No.3972-25-6

CAS: 3972-25-6 Cat. No.: T133421 Molecular Weight: 75.13 EC Number: 223-597-1 PubChem CID: 517695

GRADE & PURITY ≥99 atom% D

Synonyms

2-Methyl-2-propan(ol-d), tert-Butanol-OD, tert-Butyl alcohol-d | 2-Methylpropan-2-(2H)ol | 2-Propanol, 2-methyl-d | t-C4H9OD | 2-Propanol-d, 2-methyl- | 2-Methyl-2-propan(ol-d) | tert-butan(ol-d) | Tert-butyl Alcohol-OD | D99425 | tert-Butanol-d1 | 2-deut

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

application：

tert-Butanol-OD is a stable isotope that can be used:

As a model compound in the study of alcohol reactivities on MoVI and WVI oxide clusters.

In the synthesis of 8-deuteriocamphor.

Specifications

Synonyms

2-Methyl-2-propan(ol-d), tert-Butanol-OD, tert-Butyl alcohol-d | 2-Methylpropan-2-(2H)ol | 2-Propanol, 2-methyl-d | t-C4H9OD | 2-Propanol-d, 2-methyl- | 2-Methyl-2-propan(ol-d) | tert-butan(ol-d) | Tert-butyl Alcohol-OD | D99425 | tert-Butanol-d1 | 2-deut

Specifications & Purity

≥99 atom% D

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99 atom% D

Names and Identifiers

• Canonical Smiles: CC(C)(C)O
• IUPAC Name: 2-deuteriooxy-2-methylpropane
• InChIKey: DKGAVHZHDRPRBM-UICOGKGYSA-N
• INCHI: 1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i5D
• Isomeric SMILES: [2H]OC(C)(C)C
• WGK Germany: 1
• PubChem CID: 517695
• Molecular Weight: 75.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Refractive Index: 1.3847 (lit.)
• Flash Point(°F): 51.8 °F - closed cup
• Flash Point(°C): 11 °C - closed cup
• Boil Point(°C): 83 °C (lit.)
• Melt Point(°C): 23-26 °C (lit.)
• Molecular Weight: 75.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 75.0794 Da
• Monoisotopic Mass: 75.0794 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 25.100
• Isotope Atom Count: 1
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1